Computational Chemistry Researcher · Molecular Modeling · Drug Design · HPC
I am a computational chemistry researcher interested in molecular modeling, molecular dynamics simulations, drug design, quantum chemistry, and high-performance computing.
- Molecular dynamics simulations and trajectory analysis
- Machine Learning and Artificial Intelligence applied to molecular engineering
- Molecular docking and structure-based drug design
- Quantum chemistry and electronic-structure calculations
- Binding affinity calculations: MM-PBSA and MM-GBSA
- Scientific pipelines using Python, Bash, and Linux
- HPC workflows for molecular simulation
Scientific software: NAMD · VMD · GROMACS · Gaussian · ORCA · AutoDock Vina · xTB
- Computer-aided drug design
- Molecular interactions and binding free energy
- Protein-ligand and polymer-ligand systems
- ADMET and toxicological prediction
- Reproducible computational chemistry workflows
- Scientific data analysis and visualization
Computational chemistry · Molecular modeling · Open science